5-methyl-1-phenyl-1H-pyrazole-4-carbaldehyde

• ChemBase ID: 80647
• Molecular Formular: C11H10N2O
• Molecular Mass: 186.2099
• Monoisotopic Mass: 186.07931295
• SMILES: n1(c2ccccc2)ncc(c1C)C=O
• Canonical SMILES: O=Cc1cnn(c1C)c1ccccc1
• InChI: InChI=1S/C11H10N2O/c1-9-10(8-14)7-12-13(9)11-5-3-2-4-6-11/h2-8H,1H3
• InChIKey: IIEFFVFWBUGUTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-1-phenyl-1H-pyrazole-4-carbaldehyde
• IUPAC Traditional name: 5-methyl-1-phenylpyrazole-4-carbaldehyde
• Synonyms: 5-methyl-1-phenyl-1H-pyrazole-4-carbaldehyde; 5-Methyl-1-phenyl-1H-pyrazole-4-carboxaldehyde; 4-Formyl-5-methyl-1-phenylpyrazole; 5-Methyl-1-phenyl-4-pyrazolecarboxaldehyde; 5-Methyl-1-phenyl-1H-pyrazole-4-carboxaldehyde

Database IDs

• CAS Number: 98700-50-6
• MDL Number: MFCD02681920
• PubChem SID: 162067767
• PubChem CID: 2776437

CALCULATED PROPERTIES

• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9710975
• LogD (pH = 7.4): 1.9711276
• Log P: 1.971128
• Molar Refractivity: 56.1534 cm^3
• Polarizability: 21.073288 Å^3

PROPERTIES

Physical Property

• Melting Point: 73-78 °C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C11H10N2O

DETAILS

Sigma Aldrich - 732486

Packaging
250 mg in glass bottle
Application
Reactant for:
• Synthesis of (aminomethyl)pyrazoles by reductive amination as Smoothened antagonists for hair inhibition1
• Synthesis of ORL1 receptor antagonists based on N-biarylmethyl spiropiperidine2
• Preparation of pharmacologically active dialkylamino(phenyl-1H-pyrazolyl)butanols3